2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide

C20H23N3O3S2 — CID 47086703

IUPAC2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C20H23N3O3S2/c1-15(28-18-8-6-17(7-9-18)23(25)26)20(24)21-19-5-3-2-4-16(19)14-22-10-12-27-13-11-22/h2-9,15H,10-14H2,1H3,(H,21,24)
InChIKeyCKPISKCWYAQEHF-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.26
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide

2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide (PubChem CID 47086703) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
PubChem CID47086703
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C20H23N3O3S2/c1-15(28-18-8-6-17(7-9-18)23(25)26)20(24)21-19-5-3-2-4-16(19)14-22-10-12-27-13-11-22/h2-9,15H,10-14H2,1H3,(H,21,24)
InChIKeyCKPISKCWYAQEHF-UHFFFAOYSA-N
XLogP4.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057838
1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide
CID 47089818
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
2-(4-fluorophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 49004814
(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 49004967
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide (CID 47086703) is 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1CN1CCSCC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide?
The InChIKey is CKPISKCWYAQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-15(28-18-8-6-17(7-9-18)23(25)26)20(24)21-19-5-3-2-4-16(19)14-22-10-12-27-13-11-22/h2-9,15H,10-14H2,1H3,(H,21,24).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide?
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide has a molecular weight of 417.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 47086703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).